Basic information
- CAS
1312944-30-1- Standard SMILES
COc1ccc(/C=C(\C#N)C(=O)c2ccc(Br)cc2)cc1- InChIKey
CLXOYXCNLDFLSL-GXDHUFHOSA-N- Molecular formula
- C17H12BrNO2
- Average molar mass
- 342.2 g/mol
- Monoisotopic mass
- 341.00514
Names & identifiers
- Preferred name
- 2-(4-Bromobenzoyl)-3-(4-methoxyphenyl)acrylonitrile
- IUPAC
- (E)-2-(4-bromobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
- English name
- 2-(4-bromobenzoyl)-3-(4-methoxyphenyl)acrylonitrile
- Molecular formula
- C17H12BrNO2
- Molecular weight
- 342.19
Names & synonyms
2-(4-bromobenzoyl)-3-(4-methoxyphenyl)acrylonitrile(E)-2-(4-bromobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrileAF-886/30567043
Database identifiers
- CAS
1312944-30-1- PubChem CID
- 5933434
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Boiling point
- 495.297 · 495.297±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.428 · 1.428±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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